2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C33H37N3O5 — CID 127038290

IUPAC2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCCCCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C33H37N3O5/c1-3-4-5-6-7-8-9-10-19-34-29-18-16-25(21-28(29)30(37)35-24-14-11-22(2)12-15-24)36-31(38)26-17-13-23(33(40)41)20-27(26)32(36)39/h11-18,20-21,34H,3-10,19H2,1-2H3,(H,35,37)(H,40,41)
InChIKeyUAVDYPARNFMBJJ-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.30
Rot. Bonds14

About 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127038290) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127038290
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Name2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCCCCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C33H37N3O5/c1-3-4-5-6-7-8-9-10-19-34-29-18-16-25(21-28(29)30(37)35-24-14-11-22(2)12-15-24)36-31(38)26-17-13-23(33(40)41)20-27(26)32(36)39/h11-18,20-21,34H,3-10,19H2,1-2H3,(H,35,37)(H,40,41)
InChIKeyUAVDYPARNFMBJJ-UHFFFAOYSA-N
XLogP7.30
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127038290) is 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CCCCCCCCCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is UAVDYPARNFMBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-3-4-5-6-7-8-9-10-19-34-29-18-16-25(21-28(29)30(37)35-24-14-11-22(2)12-15-24)36-31(38)26-17-13-23(33(40)41)20-27(26)32(36)39/h11-18,20-21,34H,3-10,19H2,1-2H3,(H,35,37)(H,40,41).
What are the key properties of 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 555.68 g/mol, XLogP of 7.30, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127038290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).